Elaidin, 1,a2-adi-a, L-
PubChem CID: 97041703
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| Compound Synonyms | Elaidin, 1,a2-adi-a, L-, DTXSID20274302, 22202-42-2 |
|---|---|
| Topological Polar Surface Area | 72.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 671.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | [(2R)-3-hydroxy-2-[(E)-octadec-9-enoyl]oxypropyl] (E)-octadec-9-enoate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 14.3 |
| Is Pains | False |
| Molecular Formula | C39H72O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AFSHUZFNMVJNKX-QTPQSBHWSA-N |
| Fcsp3 | 0.8461538461538461 |
| Rotatable Bond Count | 36.0 |
| Compound Name | Elaidin, 1,a2-adi-a, L- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 620.538 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 620.538 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 621.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -10.348399999999998 |
| Inchi | InChI=1S/C39H72O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,37,40H,3-16,21-36H2,1-2H3/b19-17+,20-18+/t37-/m1/s1 |
| Smiles | CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@@H](CO)OC(=O)CCCCCCC/C=C/CCCCCCCC |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Mangifera Indica (Plant) Rel Props:Source_db:cmaup_ingredients